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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

The electromagnetic feature of B15N15Hx (x = 0, 4, 8, 12, 16, and 20) nano rings: Quantum theory of atoms in molecules/NMR approach      
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Devamını Göster
Özet
The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B 15N15 and B15N15Hx (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocalization and the magnetizability with the nuclear magnetic shielding tensor underlying NMR spectroscopy in terms of the boro, nitrogen and hydrogen nuclei by the current induced and an external magnetic fieldhave been investigated. We have obtained an appropriate linear relation between the isotropic shielding and isotropic bond magnetizability and average number of electron pairs for all boron and nitrogen atoms in B 15N15 and B15N15Hx substituents. Copyright © 2014 American Scientific Publishers.
Anahtar Kelimeler
B15N15 | B15N15Hx | Isotropic shielding | Magnetizability | Nano ring | NMR | QTAIM
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayınlanan tam makale
Dergi Adı Journal of Computational and Theoretical Nanoscience
Dergi ISSN 1546-1955 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 05-2014
Cilt No 11
Sayı 5
Sayfalar 1290 / 1298
Doi Numarası 10.1166/jctn.2014.3495
Makale Linki http://dx.doi.org/10.1166/jctn.2014.3495
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 35
SCOPUS 81
Google Scholar 38
The electromagnetic feature of B15N15Hx (x = 0, 4, 8, 12, 16, and 20) nano rings: Quantum theory of atoms in molecules/NMR approach

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